(1S)-1-[1-(2,5-dichlorophenyl)-3-methyl-1H-1,2,4-triazol-5-yl]-2-(1H-imidazol-4-yl)ethan-1-amine

• ChemBase编号: 850550
• 分子式: C14H14Cl2N6
• 平均质量: 337.20716
• 单一同位素质量: 336.06569984
• SMILES: n1(c(nc(n1)C)[C@H](Cc1nc[nH]c1)N)c1cc(ccc1Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)n1nc(nc1[C@H](Cc1c[nH]cn1)N)C)Cl
• InChI: InChI=1S/C14H14Cl2N6/c1-8-20-14(12(17)5-10-6-18-7-19-10)22(21-8)13-4-9(15)2-3-11(13)16/h2-4,6-7,12H,5,17H2,1H3,(H,18,19)/t12-/m0/s1
• InChIKey: LODXUSNADIWRPL-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: (1S)-1-[1-(2,5-dichlorophenyl)-3-methyl-1H-1,2,4-triazol-5-yl]-2-(1H-imidazol-4-yl)ethan-1-amine
• IUPAC传统名: (1S)-1-[2-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-2-(1H-imidazol-4-yl)ethanamine
• 别名: (1S)-1-[1-(2,5-dichlorophenyl)-3-methyl-1H-1,2,4-triazol-5-yl]-2-(1H-imidazol-4-yl)ethanamine

理论计算性质

JChem

• Acid pKa: 14.331789
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6532074
• LogD (pH = 7.4): 1.6310233
• Log P: 2.3282723
• 摩尔折射率: 87.1181 cm^3
• 极化性: 33.60388 Å^3
• 极化表面积: 85.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.04
• LOG S: -2.39
• 极化表面积: 85.41 Å^2
• 可自由旋转的化学键: 4